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BioLiP

PDB CCD ID: 4AV
Number of entries in BioLiP: 3
Chemical formula: C8 H9 Cl N2 O2
InChI: InChI=1S/C8H9ClN2O2/c1-10-5-6-4-7(11(12)13)2-3-8(6)9/h2-4,10H,5H2,1H3
InChIKey: YRTNCUPHKWUHMQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1CNC)[N+]([O-])=O
OpenEye OEToolkits 1.9.2CNCc1cc(ccc1Cl)[N+](=O)[O-]
CACTVS 3.385CNCc1cc(ccc1Cl)[N+]([O-])=O
Name:1-(2-chloro-5-nitrophenyl)-N-methylmethanamine
ZINC: ZINC000004218910
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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